(2S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile

C15H18FN3O2 — CID 72697358

IUPAC(2S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCOc1ccc(C[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIInChI=1S/C15H18FN3O2/c1-21-13-4-2-10(3-5-13)6-14(18)15(20)19-9-11(16)7-12(19)8-17/h2-5,11-12,14H,6-7,9,18H2,1H3/t11-,12-,14-/m0/s1
InChIKeyYIYAUIWJPDJXEC-OBJOEFQTSA-N
MW291.33 g/mol
LogP1.03
Rot. Bonds4

About (2S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 72697358) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID72697358
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Name(2S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCOc1ccc(C[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIInChI=1S/C15H18FN3O2/c1-21-13-4-2-10(3-5-13)6-14(18)15(20)19-9-11(16)7-12(19)8-17/h2-5,11-12,14H,6-7,9,18H2,1H3/t11-,12-,14-/m0/s1
InChIKeyYIYAUIWJPDJXEC-OBJOEFQTSA-N
XLogP1.03
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 72697358) is (2S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile is COc1ccc(C[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1.
What is the InChIKey of (2S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is YIYAUIWJPDJXEC-OBJOEFQTSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-21-13-4-2-10(3-5-13)6-14(18)15(20)19-9-11(16)7-12(19)8-17/h2-5,11-12,14H,6-7,9,18H2,1H3/t11-,12-,14-/m0/s1.
What are the key properties of (2S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 291.33 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 72697358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).